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Fluorine in PDB 3rs2: H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set

Protein crystallography data

The structure of H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set, PDB code: 3rs2 was solved by C.Mattos, G.Buhrman, B.Kearney, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 22.14 / 1.84
Space group H 3 2
Cell size a, b, c (Å), α, β, γ (°) 88.323, 88.323, 133.910, 90.00, 90.00, 120.00
R / Rfree (%) 17.6 / 20.4

Other elements in 3rs2:

The structure of H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms
Calcium (Ca) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set (pdb code 3rs2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set, PDB code: 3rs2:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3rs2

Go back to Fluorine Binding Sites List in 3rs2
Fluorine binding site 1 out of 6 in the H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:53.4
occ:1.00
F1 A:ETF201 0.0 53.4 1.0
C1 A:ETF201 1.3 47.0 1.0
F3 A:ETF201 2.1 68.3 1.0
F2 A:ETF201 2.2 59.0 1.0
C2 A:ETF201 2.3 47.6 1.0
CB A:GLN95 2.9 31.6 1.0
CE1 A:TYR96 3.3 23.3 1.0
O A:HOH536 3.3 55.5 1.0
CD1 A:TYR96 3.5 26.8 1.0
CZ A:TYR96 3.5 28.1 1.0
O A:ETF201 3.6 51.3 1.0
N A:TYR96 3.8 24.2 1.0
C A:GLN95 3.8 29.7 1.0
CG A:TYR96 3.9 22.4 1.0
CG A:GLN95 3.9 41.6 1.0
CE2 A:TYR96 3.9 29.1 1.0
O A:ASP92 3.9 21.7 1.0
CA A:GLN95 3.9 31.5 1.0
CD2 A:TYR96 4.1 25.5 1.0
OH A:TYR96 4.1 32.8 1.0
O A:GLN95 4.2 24.3 1.0
CA A:TYR96 4.4 23.1 1.0
O A:HOH365 4.7 35.7 1.0
CB A:ASP92 4.7 24.6 1.0
N A:GLN95 4.8 31.6 1.0
CB A:TYR96 4.8 24.4 1.0
O A:HOH345 4.9 44.7 1.0
C A:ASP92 4.9 20.2 1.0

Fluorine binding site 2 out of 6 in 3rs2

Go back to Fluorine Binding Sites List in 3rs2
Fluorine binding site 2 out of 6 in the H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:59.0
occ:1.00
F2 A:ETF201 0.0 59.0 1.0
C1 A:ETF201 1.3 47.0 1.0
F1 A:ETF201 2.2 53.4 1.0
F3 A:ETF201 2.2 68.3 1.0
C2 A:ETF201 2.3 47.6 1.0
O A:ETF201 2.8 51.3 1.0
O A:HOH345 2.9 44.7 1.0
CZ A:TYR96 3.6 28.1 1.0
OH A:TYR96 3.6 32.8 1.0
CE2 A:TYR96 3.8 29.1 1.0
O A:HOH536 3.8 55.5 1.0
NH1 A:ARG68 3.9 44.5 1.0
CE1 A:TYR96 4.1 23.3 1.0
O A:HOH365 4.3 35.7 1.0
CD2 A:TYR96 4.4 25.5 1.0
NH2 A:ARG68 4.6 40.0 1.0
CZ A:ARG68 4.7 43.0 1.0
CD1 A:TYR96 4.7 26.8 1.0
CB A:GLN95 4.9 31.6 1.0
CG A:TYR96 4.9 22.4 1.0

Fluorine binding site 3 out of 6 in 3rs2

Go back to Fluorine Binding Sites List in 3rs2
Fluorine binding site 3 out of 6 in the H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:68.3
occ:1.00
F3 A:ETF201 0.0 68.3 1.0
C1 A:ETF201 1.3 47.0 1.0
F1 A:ETF201 2.1 53.4 1.0
F2 A:ETF201 2.2 59.0 1.0
C2 A:ETF201 2.3 47.6 1.0
O A:HOH536 2.9 55.5 1.0
O A:ETF201 2.9 51.3 1.0
CB A:GLN95 3.5 31.6 1.0
CG A:GLN95 4.1 41.6 1.0
CA A:GLN95 4.8 31.5 1.0
C A:GLN95 4.9 29.7 1.0
O A:HOH345 4.9 44.7 1.0

Fluorine binding site 4 out of 6 in 3rs2

Go back to Fluorine Binding Sites List in 3rs2
Fluorine binding site 4 out of 6 in the H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:51.6
occ:1.00
F1 A:ETF202 0.0 51.6 1.0
C1 A:ETF202 1.3 35.7 1.0
F3 A:ETF202 2.1 60.1 1.0
F2 A:ETF202 2.2 53.1 1.0
C2 A:ETF202 2.3 38.0 1.0
OH A:TYR137 2.3 29.5 1.0
O A:HOH532 2.6 47.6 1.0
CD2 A:HIS94 2.8 47.6 1.0
O A:ETF202 3.2 39.1 1.0
CG A:HIS94 3.2 47.2 1.0
CZ A:TYR137 3.3 29.1 1.0
CE1 A:TYR137 3.4 30.2 1.0
CB A:HIS94 3.6 35.8 1.0
NE2 A:HIS94 3.6 50.4 1.0
O A:HOH371 3.9 40.2 1.0
CA A:HIS94 4.0 27.8 1.0
ND1 A:HIS94 4.1 48.5 1.0
CD1 A:LEU133 4.2 25.6 1.0
CE1 A:HIS94 4.3 46.8 1.0
CE2 A:TYR137 4.6 28.2 1.0
CD1 A:TYR137 4.7 26.7 1.0
O A:HOH336 4.8 26.2 1.0
N A:HIS94 4.8 22.0 1.0

Fluorine binding site 5 out of 6 in 3rs2

Go back to Fluorine Binding Sites List in 3rs2
Fluorine binding site 5 out of 6 in the H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:53.1
occ:1.00
F2 A:ETF202 0.0 53.1 1.0
C1 A:ETF202 1.3 35.7 1.0
F3 A:ETF202 2.2 60.1 1.0
F1 A:ETF202 2.2 51.6 1.0
C2 A:ETF202 2.3 38.0 1.0
O A:HOH532 3.5 47.6 1.0
O A:ETF202 3.6 39.1 1.0
CE1 A:TYR137 3.6 30.2 1.0
OH A:TYR137 3.7 29.5 1.0
CD1 A:LEU133 3.8 25.6 1.0
CZ A:TYR137 4.0 29.1 1.0
OG A:SER136 4.0 29.4 1.0
CD1 A:TYR137 4.7 26.7 1.0
CD2 A:HIS94 4.8 47.6 1.0
CB A:SER136 5.0 25.4 1.0

Fluorine binding site 6 out of 6 in 3rs2

Go back to Fluorine Binding Sites List in 3rs2
Fluorine binding site 6 out of 6 in the H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:60.1
occ:1.00
F3 A:ETF202 0.0 60.1 1.0
C1 A:ETF202 1.3 35.7 1.0
F1 A:ETF202 2.1 51.6 1.0
F2 A:ETF202 2.2 53.1 1.0
C2 A:ETF202 2.3 38.0 1.0
O A:HOH532 2.7 47.6 1.0
O A:ETF202 2.8 39.1 1.0
CD2 A:HIS94 3.5 47.6 1.0
NE2 A:HIS94 3.6 50.4 1.0
CG A:HIS94 3.8 47.2 1.0
CE1 A:HIS94 3.9 46.8 1.0
ND1 A:HIS94 4.0 48.5 1.0
OH A:TYR137 4.4 29.5 1.0
CB A:HIS94 4.5 35.8 1.0

Reference:

G.Buhrman, C.O Connor, B.Zerbe, B.M.Kearney, R.Napoleon, E.A.Kovrigina, S.Vajda, D.Kozakov, E.L.Kovrigin, C.Mattos. Analysis of Binding Site Hot Spots on the Surface of Ras Gtpase. J.Mol.Biol. V. 413 773 2011.
ISSN: ISSN 0022-2836
PubMed: 21945529
DOI: 10.1016/J.JMB.2011.09.011
Page generated: Mon Jul 14 19:10:45 2025

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